B LATTICE,NONEQUIV.ATOMS 7 141 I41/amd MODE OF CALC=RELA unit=bohr 16.950843 16.950843 40.591317 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.00000000 Z=0.06200000 MULT=16 ISPLIT=15 -1: X=0.75000000 Y=0.00000000 Z=0.93800000 -1: X=0.25000000 Y=0.00000000 Z=0.31200000 -1: X=0.25000000 Y=0.50000000 Z=0.18800000 -1: X=0.75000000 Y=0.00000000 Z=0.06200000 -1: X=0.25000000 Y=0.00000000 Z=0.93800000 -1: X=0.75000000 Y=0.50000000 Z=0.06200000 -1: X=0.25000000 Y=0.50000000 Z=0.93800000 -1: X=0.25000000 Y=0.50000000 Z=0.31200000 -1: X=0.25000000 Y=0.00000000 Z=0.18800000 -1: X=0.25000000 Y=0.00000000 Z=0.81200000 -1: X=0.25000000 Y=0.50000000 Z=0.68800000 -1: X=0.25000000 Y=0.50000000 Z=0.06200000 -1: X=0.75000000 Y=0.50000000 Z=0.93800000 -1: X=0.25000000 Y=0.50000000 Z=0.81200000 -1: X=0.25000000 Y=0.00000000 Z=0.68800000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.03000000 Z=0.37500000 MULT= 8 ISPLIT=15 -2: X=0.00000000 Y=0.97000000 Z=0.62500000 -2: X=0.22000000 Y=0.75000000 Z=0.62500000 -2: X=0.28000000 Y=0.75000000 Z=0.87500000 -2: X=0.00000000 Y=0.47000000 Z=0.37500000 -2: X=0.00000000 Y=0.53000000 Z=0.62500000 -2: X=0.28000000 Y=0.25000000 Z=0.12500000 -2: X=0.22000000 Y=0.25000000 Z=0.37500000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.10000000 Z=0.12500000 MULT= 8 ISPLIT=15 -3: X=0.00000000 Y=0.90000000 Z=0.87500000 -3: X=0.15000000 Y=0.75000000 Z=0.37500000 -3: X=0.35000000 Y=0.75000000 Z=0.12500000 -3: X=0.00000000 Y=0.40000000 Z=0.12500000 -3: X=0.00000000 Y=0.60000000 Z=0.87500000 -3: X=0.35000000 Y=0.25000000 Z=0.87500000 -3: X=0.15000000 Y=0.25000000 Z=0.62500000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.57000000 Z=0.25000000 MULT= 8 ISPLIT=15 -4: X=0.00000000 Y=0.43000000 Z=0.75000000 -4: X=0.68000000 Y=0.75000000 Z=0.50000000 -4: X=0.82000000 Y=0.75000000 Z=0.00000000 -4: X=0.00000000 Y=0.93000000 Z=0.25000000 -4: X=0.00000000 Y=0.07000000 Z=0.75000000 -4: X=0.82000000 Y=0.25000000 Z=0.00000000 -4: X=0.68000000 Y=0.25000000 Z=0.50000000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT=15 -5: X=0.25000000 Y=0.75000000 Z=0.25000000 -5: X=0.00000000 Y=0.50000000 Z=0.00000000 -5: X=0.25000000 Y=0.25000000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.25000000 Z=0.25900000 MULT= 4 ISPLIT=15 -6: X=0.00000000 Y=0.75000000 Z=0.74100000 -6: X=0.00000000 Y=0.75000000 Z=0.50900000 -6: X=0.50000000 Y=0.75000000 Z=0.99100000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.75000000 Z=0.12500000 MULT= 2 ISPLIT=15 -7: X=0.00000000 Y=0.25000000 Z=0.87500000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000